REMARK Name = BDB029106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.076 -4.814 -0.051 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -3.513 -3.380 0.155 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.587 -2.910 -0.612 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.240 -3.765 -1.591 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.062 -1.591 -0.497 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.956 -1.119 -1.196 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.378 -0.819 0.520 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.542 0.494 1.051 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -3.571 0.640 2.029 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.857 -0.530 2.114 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.342 -1.420 1.196 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.860 -2.671 1.034 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.498 1.540 0.723 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.176 2.255 1.719 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -5.954 1.996 3.018 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -7.101 3.238 1.382 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -7.729 3.913 2.359 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -7.386 3.516 0.046 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -6.739 2.791 -0.965 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -5.773 1.833 -0.620 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -7.089 3.037 -2.385 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -7.640 4.082 -2.716 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.839 2.043 -3.289 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -6.692 1.084 -2.997 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -7.228 2.176 -4.214 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -8.310 4.494 -0.221 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.314 4.667 -1.190 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -1.791 -0.801 3.060 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -0.425 -0.495 2.479 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -0.029 -1.375 1.485 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.740 -2.023 1.138 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 0.234 0.451 2.904 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.218 -1.407 0.809 0.00 0.00 +0.057 A ATOM 34 C LIG 1 1.376 -2.258 -0.286 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.101 -3.258 -0.872 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.602 -2.285 -0.926 0.00 0.00 +0.134 A ATOM 37 N LIG 1 3.668 -1.539 -0.558 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 3.531 -0.722 0.503 0.00 0.00 +0.123 A ATOM 39 C LIG 1 2.318 -0.638 1.198 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 4.600 0.091 0.922 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.987 -0.328 0.584 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.274 -1.821 0.757 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.431 0.217 -0.800 0.00 0.00 +0.107 C ATOM 44 N LIG 1 6.333 1.694 -0.934 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 5.571 2.302 0.178 0.00 0.00 +0.104 C ATOM 46 C LIG 1 4.303 1.503 0.553 0.00 0.00 +0.122 C BRANCH 44 47 ATOM 47 C LIG 1 7.591 2.445 -1.141 0.00 0.00 +0.108 C ATOM 48 C LIG 1 8.423 1.895 -2.306 0.00 0.00 +0.181 C ATOM 49 O LIG 1 9.424 1.362 -1.397 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 8.769 2.001 -0.268 0.00 0.00 +0.181 C ENDBRANCH 44 47 ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 8